4-(2-nitrosoethylamino)pent-4-ene-2,3-dione

C7H10N2O3 — CID 156818359

IUPAC4-(2-nitrosoethylamino)pent-4-ene-2,3-dione
SMILESC=C(NCCN=O)C(=O)C(C)=O
InChIInChI=1S/C7H10N2O3/c1-5(7(11)6(2)10)8-3-4-9-12/h8H,1,3-4H2,2H3
InChIKeyIJFNZESNCYKXLP-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.01
Rot. Bonds6

About 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione

4-(2-nitrosoethylamino)pent-4-ene-2,3-dione (PubChem CID 156818359) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione.

Molecular Properties

Compound Name4-(2-nitrosoethylamino)pent-4-ene-2,3-dione
PubChem CID156818359
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name4-(2-nitrosoethylamino)pent-4-ene-2,3-dione
SMILESC=C(NCCN=O)C(=O)C(C)=O
InChIInChI=1S/C7H10N2O3/c1-5(7(11)6(2)10)8-3-4-9-12/h8H,1,3-4H2,2H3
InChIKeyIJFNZESNCYKXLP-UHFFFAOYSA-N
XLogP0.01
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 88904521
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pentane-2,4-dione;pentane-2,3,4-trione
CID 88513222
N-(2-aminoethyl)-3-(prop-1-en-2-yliminomethyl)but-3-enamide;ethane;molecular hydrogen
CID 145197652
2-methyl-N-propylprop-2-enamide;hydrochloride
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2-methyl-N-propylprop-2-enamide;hydrobromide
CID 172725706
2-methyl-N-[3-(methylideneamino)propyl]prop-2-enamide
CID 118147374
N-[2-(prop-1-en-2-ylamino)ethyl]acetamide
CID 21030566
3-methyl-N-oxobut-3-enamide
CID 89255440
2-oxo-N-propylpropanamide
CID 13291521
2-(3-methylbut-3-enylamino)-2-oxoacetic acid
CID 131228066
2-(1-aminoethylideneamino)ethylurea
CID 83118199

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione?
The IUPAC name of 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione (CID 156818359) is 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione.
What is the SMILES notation for 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione?
The canonical SMILES for 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione is C=C(NCCN=O)C(=O)C(C)=O.
What is the InChIKey of 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione?
The InChIKey is IJFNZESNCYKXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-5(7(11)6(2)10)8-3-4-9-12/h8H,1,3-4H2,2H3.
What are the key properties of 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione?
4-(2-nitrosoethylamino)pent-4-ene-2,3-dione has a molecular weight of 170.17 g/mol, XLogP of 0.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrosoethylamino)pent-4-ene-2,3-dione is sourced from PubChem (CID 156818359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).